(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

C19H30N6O3S — CID 154565713

IUPAC(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nnc(N)s2)C1
InChIInChI=1S/C19H30N6O3S/c1-13(26)25-5-3-14-10-15(24-6-8-28-9-7-24)2-4-19(14,12-25)17(27)21-11-16-22-23-18(20)29-16/h14-15H,2-12H2,1H3,(H2,20,23)(H,21,27)/t14-,15+,19-/m1/s1
InChIKeyLVMOYJNUWFEJQA-ZRGWGRIASA-N
MW422.56 g/mol
LogP0.48
Rot. Bonds4

About (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide

(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (PubChem CID 154565713) has the molecular formula C19H30N6O3S and a molecular weight of 422.56 g/mol. Its IUPAC name is (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
PubChem CID154565713
Molecular FormulaC19H30N6O3S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC Name(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide
SMILESCC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nnc(N)s2)C1
InChIInChI=1S/C19H30N6O3S/c1-13(26)25-5-3-14-10-15(24-6-8-28-9-7-24)2-4-19(14,12-25)17(27)21-11-16-22-23-18(20)29-16/h14-15H,2-12H2,1H3,(H2,20,23)(H,21,27)/t14-,15+,19-/m1/s1
InChIKeyLVMOYJNUWFEJQA-ZRGWGRIASA-N
XLogP0.48
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The IUPAC name of (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide (CID 154565713) is (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide.
What is the SMILES notation for (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The canonical SMILES for (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is CC(=O)N1CC[C@@H]2C[C@@H](N3CCOCC3)CC[C@@]2(C(=O)NCc2nnc(N)s2)C1.
What is the InChIKey of (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
The InChIKey is LVMOYJNUWFEJQA-ZRGWGRIASA-N. The full InChI is InChI=1S/C19H30N6O3S/c1-13(26)25-5-3-14-10-15(24-6-8-28-9-7-24)2-4-19(14,12-25)17(27)21-11-16-22-23-18(20)29-16/h14-15H,2-12H2,1H3,(H2,20,23)(H,21,27)/t14-,15+,19-/m1/s1.
What are the key properties of (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide?
(4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide has a molecular weight of 422.56 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aS)-2-acetyl-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-morpholin-4-yl-1,3,4,4a,5,6,7,8-octahydroisoquinoline-8a-carboxamide is sourced from PubChem (CID 154565713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).